CID 101945205

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C37H39O18
SMILES
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C37H38O18/c1-49-24-10-17(5-8-21(24)41)35-25(13-20-22(51-35)11-19(40)12-23(20)52-36-33(47)31(45)29(43)26(14-38)54-36)53-37-34(48)32(46)30(44)27(55-37)15-50-28(42)9-4-16-2-6-18(39)7-3-16/h2-13,26-27,29-34,36-38,43-48H,14-15H2,1H3,(H2-,39,40,41,42)/p+1/t26-,27-,29-,30-,31+,32+,33-,34-,36-,37-/m1/s1
InChIKey
YOBDYPINTRIHCR-OTOOEMNYSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.2136 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.22088 262.0
[M+Na]+ 794.20282 268.6
[M-H]- 770.20632 259.8
[M+NH4]+ 789.24742 265.5
[M+K]+ 810.17676 262.2
[M+H-H2O]+ 754.21086 254.9
[M+HCOO]- 816.21180 266.8
[M+CH3COO]- 830.22745 270.1
[M+Na-2H]- 792.18827 288.2
[M]+ 771.21305 288.5
[M]- 771.21415 288.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.